CID 2793381

3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid

Structural Information

Molecular Formula
C11H9NO4S
SMILES
C1C(=O)N(C(=O)S1)CC2=CC(=CC=C2)C(=O)O
InChI
InChI=1S/C11H9NO4S/c13-9-6-17-11(16)12(9)5-7-2-1-3-8(4-7)10(14)15/h1-4H,5-6H2,(H,14,15)
InChIKey
HPHIWARELRGSSC-UHFFFAOYSA-N
Compound name
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

10
Patents

251.02522 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.03250 152.8
[M+Na]+ 274.01444 161.4
[M-H]- 250.01794 157.6
[M+NH4]+ 269.05904 170.2
[M+K]+ 289.98838 157.9
[M+H-H2O]+ 234.02248 146.7
[M+HCOO]- 296.02342 168.6
[M+CH3COO]- 310.03907 187.6
[M+Na-2H]- 271.99989 151.7
[M]+ 251.02467 154.1
[M]- 251.02577 154.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe